5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile

C15H11NOS — CID 154099953

IUPAC5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
SMILESN#Cc1ccc2c(c1)C(O)Cc1ccccc1S2
InChIInChI=1S/C15H11NOS/c16-9-10-5-6-15-12(7-10)13(17)8-11-3-1-2-4-14(11)18-15/h1-7,13,17H,8H2
InChIKeyRQCDHJOUXOSKTM-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.30
Rot. Bonds

About 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile

5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile (PubChem CID 154099953) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
PubChem CID154099953
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
SMILESN#Cc1ccc2c(c1)C(O)Cc1ccccc1S2
InChIInChI=1S/C15H11NOS/c16-9-10-5-6-15-12(7-10)13(17)8-11-3-1-2-4-14(11)18-15/h1-7,13,17H,8H2
InChIKeyRQCDHJOUXOSKTM-UHFFFAOYSA-N
XLogP3.30
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile?
The IUPAC name of 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile (CID 154099953) is 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile.
What is the SMILES notation for 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile?
The canonical SMILES for 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile is N#Cc1ccc2c(c1)C(O)Cc1ccccc1S2.
What is the InChIKey of 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile?
The InChIKey is RQCDHJOUXOSKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS/c16-9-10-5-6-15-12(7-10)13(17)8-11-3-1-2-4-14(11)18-15/h1-7,13,17H,8H2.
What are the key properties of 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile?
5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile is sourced from PubChem (CID 154099953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).